Entry |
|
Name |
Adonitoxin;
Adonitoxigenin 3-O-alpha-L-rhamnoside
|
Formula |
C29H42O10
|
Exact mass |
550.2778
|
Mol weight |
550.6378
|
Structure |
|
Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST01 Sterols
ST0112 Cardanolides and derivatives
C08843 Adonitoxin
Phytochemical compounds [BR:br08003]
Terpenoids
Steroids
Cardanolide
C08843 Adonitoxin
Glycosides [BR:br08021]
O-glycosides
Cardiac glycosides
C08843 Adonitoxin
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 39
1 C1y C 21.9351 -23.3496
2 C1y C 21.9138 -24.7296
3 O2x O 20.7430 -22.6412
4 C1y C 20.7132 -25.4025
5 O1a O 23.1016 -25.4222
6 C1y C 19.5394 -23.3187
7 C1y C 19.5232 -24.7019
8 O1a O 20.6970 -26.7855
9 C1a C 18.3524 -22.6134
10 O1a O 18.3247 -25.3825
11 C1z C 26.7267 -20.5987
12 C1y C 27.9269 -19.9111
13 C1y C 26.7208 -21.9795
14 C1x C 25.5380 -19.9111
15 C4a C 26.7150 -19.2177
16 C1y C 29.1097 -20.6103
17 C1x C 27.9385 -18.5360
18 C1x C 27.9152 -22.6729
19 C1x C 25.5380 -22.6670
20 C1x C 24.3378 -20.5987
21 O4a O 25.5147 -18.5301
22 C1z C 30.3041 -19.9285
23 C1x C 29.1097 -21.9911
24 C1x C 29.1330 -17.8602
25 C1y C 24.3378 -21.9795
26 C1z C 30.3215 -18.5594
27 C1x C 32.6813 -19.9577
28 O1a O 30.2867 -21.3036
29 O2a O 23.1491 -22.6670
30 C1y C 31.5219 -17.8835
31 C1a C 30.3100 -17.1784
32 C1y C 32.6987 -18.5884
33 C2y C 31.5160 -16.5025
34 O1a O 33.8874 -17.8892
35 C1x C 31.0849 -15.1974
36 C2x C 32.8910 -16.5025
37 O7x O 32.2035 -14.3875
38 C7x C 33.3106 -15.1974
39 O6a O 34.6216 -14.7604
BOND 44
1 6 7 1
2 1 2 1
3 1 3 1
4 2 4 1
5 2 5 1 #Down
6 3 6 1
7 4 7 1
8 4 8 1 #Down
9 6 9 1 #Down
10 7 10 1 #Up
11 11 12 1
12 11 13 1
13 11 14 1
14 11 15 1 #Up
15 12 16 1
16 12 17 1
17 13 18 1
18 13 19 1
19 14 20 1
20 15 21 2
21 16 22 1
22 16 23 1
23 17 24 1
24 19 25 1
25 22 26 1
26 22 27 1
27 22 28 1 #Up
28 25 29 1 #Up
29 26 30 1
30 26 31 1 #Up
31 27 32 1
32 30 33 1
33 32 34 1 #Up
34 33 35 1
35 33 36 2
36 35 37 1
37 36 38 1
38 38 39 2
39 18 23 1
40 20 25 1
41 24 26 1
42 30 32 1
43 37 38 1
44 1 29 1 #Up
|